Structure of PDB 6hrp Chain A Binding Site BS01

Receptor Information
>6hrp Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEE
AKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREARHAFQT
QQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRY
VLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGK
MPYERFTNSETAEHIAQGLRLYRPHLASAAVYTIMYSCWHEKADERPTFK
ILLSNILDVMDEE
Ligand information
Ligand IDGMQ
InChIInChI=1S/C34H34FN7O5/c1-34(2,3)22-14-21-18-37-42(33(46)30(21)25(35)15-22)28-7-5-6-23(24(28)19-43)26-16-27(32(45)40(4)39-26)38-29-9-8-20(17-36-29)31(44)41-10-12-47-13-11-41/h5-9,14-18,43H,10-13,19H2,1-4H3,(H,36,38)
InChIKeyGLLQSOROVXWYRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3cccc(c3CO)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6)C
CACTVS 3.385CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO
FormulaC34 H34 F N7 O5
Name6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
ChEMBLCHEMBL4117175
DrugBank
ZINC
PDB chain6hrp Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6hrp A potent seven-membered cyclic BTK (Bruton's tyrosine Kinase) chiral inhibitor conceived by structure-based drug design to lock its bioactive conformation.
Resolution1.12 Å
Binding residue
(original residue number in PDB)		L408 V416 A428 K430 Y476 M477 A478 N479 G480 N526 L528 D539 Y551
Binding residue
(residue number reindexed from 1)		L13 V21 A33 K35 Y81 M82 A83 N84 G85 N131 L133 D144 Y156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,IC50<1nM
BindingDB: IC50=23nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539
Catalytic site (residue number reindexed from 1) D126 A128 R130 N131 D144
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6hrp, PDBe:6hrp, PDBj:6hrp
PDBsum6hrp
PubMed30857747
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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